Ejemplo n.º 1
0
def test_get_position(nvec, alpha):
    latt = LatticeStructure(np.eye(2))
    latt.add_atom([0.0, 0.0], atom="A")
    latt.add_atom([0.5, 0.5], atom="B")

    pos = latt.translate(nvec, latt.atom_positions[alpha])
    assert_allclose(latt.get_position(nvec, alpha), pos)
Ejemplo n.º 2
0
def test_get_positions(nvecs, alpha):
    latt = LatticeStructure(np.eye(2))
    latt.add_atom([0.0, 0.0], atom="A")
    latt.add_atom([0.5, 0.5], atom="B")

    indices = np.array([[*nvec, alpha] for nvec in nvecs])
    results = latt.get_positions(indices)
    for res, nvec in zip(results, nvecs):
        pos = latt.translate(nvec, latt.atom_positions[alpha])
        assert_allclose(res, pos)